LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box

units		lj
atom_style  charge

read_data data.hammersley_sphere
  orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1000 atoms
change_box all boundary f f f

velocity	all create 1.5 49893

neighbor	1.0 bin
neigh_modify	delay 0

fix             1 all nve

# LAMMPS computes pairwise and long-range Coulombics

#pair_style      coul/long 3.0
#pair_coeff      * *
#kspace_style    pppm 1.0e-3

# Scafacos computes entire long-range Coulombics
# use dummy pair style to perform atom sorting

pair_style	zero 1.0
pair_coeff	* *

#fix		2 all scafacos p3m tolerance field 0.001

kspace_style    scafacos p2nfft 0.001
kspace_modify scafacos tolerance potential

timestep	0.005
thermo          1

run		20
Setting up ScaFaCoS with solver p2nfft ...
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2
  ghost atom cutoff = 2
  binsize = 1, bins = 103 103 103
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          1.5  -0.62417787            0    1.6235721 0.0015226607 
       1    18.780041   -10.770002            0    17.371889   0.01623671 
       2    65.289192   -11.084705            0    86.751149  0.058612772 
       3    121.92987   -7.0625759            0    175.64933   0.11076005 
       4    185.78164   -5.8777511            0    272.51603   0.16958509 
       5    286.36221   -4.3820531            0    424.73172   0.26142466 
       6    481.42203   -4.3095567            0    717.10136   0.43968184 
       7    488.59165   -3.8685193            0    728.28608   0.44631269 
       8    497.85288   -3.0417938            0    742.99075   0.45487102 
       9    499.61619   -3.4190062            0    745.25585   0.45628145 
      10    502.63691   -2.8360951            0    750.36531   0.45917031 
      11     504.4847    -2.762809            0    753.20751   0.46093768 
      12    506.54494    -2.846032            0    756.21156   0.46276975 
      13     508.2722   -2.7309328            0    758.91496   0.46434604 
      14    510.57052   -2.6094795            0    762.48045   0.46646002 
      15    513.14804    -2.715082            0    766.23725   0.46882767 
      16    515.78127    -2.396175            0    770.50206   0.47126626 
      17    515.70267   -2.2982584            0    770.48219   0.47126901 
      18    515.70813   -2.1516073            0    770.63702   0.47130567 
      19    515.74908   -2.0581482            0    770.79185   0.47131134 
      20    515.70881   -1.8922354            0    770.89742   0.47127371 
Loop time of 0.313936 on 1 procs for 20 steps with 1000 atoms

Performance: 27521.533 tau/day, 63.707 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 |   0.0 |  0.02
Kspace  | 0.27613    | 0.27613    | 0.27613    |   0.0 | 87.96
Neigh   | 0.037193   | 0.037193   | 0.037193   |   0.0 | 11.85
Comm    | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 |   0.0 |  0.02
Output  | 0.00022483 | 0.00022483 | 0.00022483 |   0.0 |  0.07
Modify  | 0.00014615 | 0.00014615 | 0.00014615 |   0.0 |  0.05
Other   |            | 0.0001338  |            |       |  0.04

Nlocal:    1000 ave 1000 max 1000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    247817 ave 247817 max 247817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 247817
Ave neighs/atom = 247.817
Neighbor list builds = 19
Dangerous builds = 18
Total wall time: 0:00:00
